Structure database (LMSD)

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LM IDLMPK12090046
Common NameWedelolactone (W)
Systematic Name1,8,9-Trihydroxy-3-methoxycoumestan
Synonyms5,11,12-Trihydroxy-7-methoxycoumestan
Exact Mass
314.0427 (neutral)    Calculate m/z:
FormulaC16H10O7
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID5281813
METABOLOMICS IDFLIECCNS0001
CAYMAN ID11796
InChIKeyXQDCKJKKMFWXGB-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-
15(13)14/h2-5,17-19H,1H3
SMILESC1(OC)=CC2OC(=O)C3C4C=C(O)C(O)=CC=4OC=3C=2C(O)=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings4Aromatic Rings4Rotatable Bonds1
 van der Waals
Molecular Volume
232.73Topological Polar
Surface Area
113.27Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP3.72Molar
Refractivity
81.42